(2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid

C27H27ClFN3O4 — CID 68899813

IUPAC(2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid
SMILESCc1ccc(Cl)c(C(=O)N[C@@H](Cc2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C(=O)O)c1F
InChIInChI=1S/C27H27ClFN3O4/c1-16-4-11-21(28)23(24(16)29)26(33)32-22(27(34)35)15-17-5-9-20(10-6-17)36-14-12-19-8-7-18-3-2-13-30-25(18)31-19/h4-11,22H,2-3,12-15H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t22-/m0/s1
InChIKeyQEHURELLTGMXKV-QFIPXVFZSA-N
MW511.98 g/mol
LogP4.59
Rot. Bonds9

About (2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid

(2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid (PubChem CID 68899813) has the molecular formula C27H27ClFN3O4 and a molecular weight of 511.98 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid
PubChem CID68899813
Molecular FormulaC27H27ClFN3O4
Molecular Weight511.98 g/mol
Exact Mass511.17
IUPAC Name(2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid
SMILESCc1ccc(Cl)c(C(=O)N[C@@H](Cc2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C(=O)O)c1F
InChIInChI=1S/C27H27ClFN3O4/c1-16-4-11-21(28)23(24(16)29)26(33)32-22(27(34)35)15-17-5-9-20(10-6-17)36-14-12-19-8-7-18-3-2-13-30-25(18)31-19/h4-11,22H,2-3,12-15H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t22-/m0/s1
InChIKeyQEHURELLTGMXKV-QFIPXVFZSA-N
XLogP4.59
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.98
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid (CID 68899813) is (2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid is Cc1ccc(Cl)c(C(=O)N[C@@H](Cc2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C(=O)O)c1F.
What is the InChIKey of (2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is QEHURELLTGMXKV-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27ClFN3O4/c1-16-4-11-21(28)23(24(16)29)26(33)32-22(27(34)35)15-17-5-9-20(10-6-17)36-14-12-19-8-7-18-3-2-13-30-25(18)31-19/h4-11,22H,2-3,12-15H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t22-/m0/s1.
What are the key properties of (2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 511.98 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 68899813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).